erroneous energies with lapack_double.o compilation

Questions regarding the compilation of VASP on various platforms: hardware, compilers and libraries, etc.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
jasius
Newbie
Newbie
Posts: 11
Joined: Thu Nov 28, 2013 3:25 pm
License Nr.: 1266

erroneous energies with lapack_double.o compilation

#1 Post by jasius » Sat Feb 15, 2014 5:23 pm

Hi, I am getting a very strange behavior, when I compile with (lapack_double.o in vasp.4.lib) - and I need to do that to make that insidious ZHEGV error to go away. So when I compile my 4.6 with lapack_double.o, my energies are about x8 from where they were when I used external LABPACK. I got test files from collegues with the bench energies and my external LABPACK energies agree, but build in LAPACK yiels about 8 times higher energies
thanks
Last edited by jasius on Sat Feb 15, 2014 5:23 pm, edited 1 time in total.

admin
Administrator
Administrator
Posts: 2921
Joined: Tue Aug 03, 2004 8:18 am
License Nr.: 458

erroneous energies with lapack_double.o compilation

#2 Post by admin » Thu Feb 20, 2014 2:33 pm

please first of all try to find out
1) which of the results are the correct ones
2) if the serial and the parallel executables of vasp show the same error (or if eg the factor in the energy scales with the number of CPUs?)
--> please run eg. one of the vasp-workshop (sessions 1-4) examples
http://cms.mpi.univie.ac.at/wiki/index. ... lculations
to check which of the 2 lapacks yields the correct energy (the numbers may not be consistent up to the very last digit, but certainly they will be close enough to one of your results so you can check which one is the correct one).
Last edited by admin on Thu Feb 20, 2014 2:33 pm, edited 1 time in total.

Post Reply